(6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H18N4OS — CID 163152446

IUPAC(6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nnc3n2N[C@@H](C=Cc2ccccc2)S3)cc1
InChIInChI=1S/C19H18N4OS/c1-2-24-16-11-9-15(10-12-16)18-20-21-19-23(18)22-17(25-19)13-8-14-6-4-3-5-7-14/h3-13,17,22H,2H2,1H3/t17-/m1/s1
InChIKeyNVPBDTXWXKSCKX-QGZVFWFLSA-N
MW350.45 g/mol
LogP4.03
Rot. Bonds5

About (6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

(6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 163152446) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is (6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name(6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID163152446
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name(6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nnc3n2N[C@@H](C=Cc2ccccc2)S3)cc1
InChIInChI=1S/C19H18N4OS/c1-2-24-16-11-9-15(10-12-16)18-20-21-19-23(18)22-17(25-19)13-8-14-6-4-3-5-7-14/h3-13,17,22H,2H2,1H3/t17-/m1/s1
InChIKeyNVPBDTXWXKSCKX-QGZVFWFLSA-N
XLogP4.03
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-N,N-dimethylaniline
CID 2747854
azepan-1-yl-[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]methanone
CID 17088242
[(6S,7S)-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-piperidin-1-ylmethanone
CID 40980676
(6R,7R)-N-(4-ethoxyphenyl)-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979560
N-[4-[(6R)-3-(4-ethoxyphenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-N-oxidohydroxylamine
CID 163177313
[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone
CID 22332482
6-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17082733
6-(4-ethoxyphenyl)-3-phenyl-N,N-dipropyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 22332484
(6S,7S)-N-butyl-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651584
N-(3,5-dimethylphenyl)-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17078714
(6S,7R)-N-(4-chlorophenyl)-6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979473
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of (6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 163152446) is (6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for (6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for (6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccc(-c2nnc3n2N[C@@H](C=Cc2ccccc2)S3)cc1.
What is the InChIKey of (6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NVPBDTXWXKSCKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-2-24-16-11-9-15(10-12-16)18-20-21-19-23(18)22-17(25-19)13-8-14-6-4-3-5-7-14/h3-13,17,22H,2H2,1H3/t17-/m1/s1.
What are the key properties of (6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
(6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 350.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(4-ethoxyphenyl)-6-(2-phenylethenyl)-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 163152446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).